Synthesis Planning in Reaction Space: A Study on Success, Robustness and Diversity

Key Points

• The goal is to develop effective strategies for synthesizing complex molecules from simpler building blocks.
• Utilized computer-aided synthesis planning for route identification.
• Employed self-play search algorithms for training.
• Iteratively decomposed target compounds into precursors.
• Identified diverse synthetic routes with varying success rates.
• Demonstrated improved robustness in synthesis planning under different conditions.